3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C24H28N6O3 — CID 170377882

IUPAC3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCC1CCCCC1Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1
InChIInChI=1S/C24H28N6O3/c1-15-6-3-4-7-16(15)27-23-25-12-10-19(28-23)17-8-5-9-18(26-17)20-14-21(33-29-20)24(32)11-13-30(2)22(24)31/h5,8-10,12,14-16,32H,3-4,6-7,11,13H2,1-2H3,(H,25,27,28)
InChIKeyLBECIJIBDQTXPN-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.23
Rot. Bonds5

About 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170377882) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID170377882
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCC1CCCCC1Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1
InChIInChI=1S/C24H28N6O3/c1-15-6-3-4-7-16(15)27-23-25-12-10-19(28-23)17-8-5-9-18(26-17)20-14-21(33-29-20)24(32)11-13-30(2)22(24)31/h5,8-10,12,14-16,32H,3-4,6-7,11,13H2,1-2H3,(H,25,27,28)
InChIKeyLBECIJIBDQTXPN-UHFFFAOYSA-N
XLogP3.23
TPSA117.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170377882) is 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is CC1CCCCC1Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1.
What is the InChIKey of 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is LBECIJIBDQTXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-15-6-3-4-7-16(15)27-23-25-12-10-19(28-23)17-8-5-9-18(26-17)20-14-21(33-29-20)24(32)11-13-30(2)22(24)31/h5,8-10,12,14-16,32H,3-4,6-7,11,13H2,1-2H3,(H,25,27,28).
What are the key properties of 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 448.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-3-[3-[6-[2-[(2-methylcyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170377882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).